Task 38605413

Name MCL1_A35_A29_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND3622_2
Workunit 31554248
Created 13 Apr 2026, 17:08:20 UTC
Sent 13 Apr 2026, 17:08:29 UTC
Report deadline 18 Apr 2026, 17:08:29 UTC
Received 13 Apr 2026, 19:18:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 594998
Run time 2 hours 10 min 5 sec
CPU time 2 hours 12 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,038.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 536.85 MB
Peak swap size 12.72 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:09:20 (150860): wrapper (7.9.26016): starting
12:09:20 (150860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
12:09:21 (150860): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:09:21 (150860): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'M:\00_boinc\31416\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'M:\00_boinc\31416\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:18:00 (150860): C:/Windows/system32/cmd.exe exited; CPU time 7935.468750
14:18:00 (150860): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 224402335 bytes.
Dumping objects ->
{3835626} normal block at 0x0000013E650F1980, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835615} normal block at 0x0000013E6526A740, 32 bytes long.
 Data: <HOME=M:\00_boinc> 48 4F 4D 45 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835604} normal block at 0x0000013E6526A6E0, 32 bytes long.
 Data: <TMP=M:\00_boinc\> 54 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 5C 
{3835593} normal block at 0x0000013E6526A860, 32 bytes long.
 Data: <TEMP=M:\00_boinc> 54 45 4D 50 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835582} normal block at 0x0000013E650F16E0, 48 bytes long.
 Data: <TMPDIR=M:\00_boi> 54 4D 50 44 49 52 3D 4D 3A 5C 30 30 5F 62 6F 69 
{3835551} normal block at 0x0000013E650F17C0, 48 bytes long.
 Data: <PATH=M:\00_boinc> 50 41 54 48 3D 4D 3A 5C 30 30 5F 62 6F 69 6E 63 
{3835540} normal block at 0x0000013E6363CC90, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835537} normal block at 0x0000013E6355A480, 8 bytes long.
 Data: <  Qc>   > 00 00 51 63 3E 01 00 00 
{3834754} normal block at 0x0000013E6363C6F0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833995} normal block at 0x0000013E6355A2F0, 8 bytes long.
 Data: <pk'e>   > 70 6B 27 65 3E 01 00 00 
..\zip\boinc_zip.cpp(122) : {329} normal block at 0x0000013E635524E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{314} normal block at 0x0000013E63552F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{313} normal block at 0x0000013E63568110, 16 bytes long.
 Data: <(&#145;Vc>           > 28 91 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{312} normal block at 0x0000013E635680C0, 16 bytes long.
 Data: < &#145;Vc>           > 00 91 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000013E635616A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{310} normal block at 0x0000013E635684D0, 16 bytes long.
 Data: <&#216; Vc>           > D8 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x0000013E63568520, 16 bytes long.
 Data: <&#176; Vc>           > B0 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000013E63568070, 16 bytes long.
 Data: <  Vc>           > 88 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000013E63567FD0, 16 bytes long.
 Data: <` Vc>           > 60 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000013E63562B50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{305} normal block at 0x0000013E63567F80, 16 bytes long.
 Data: <H Uc>           > 48 14 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000013E63561F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{303} normal block at 0x0000013E63568570, 16 bytes long.
 Data: <  Uc>           > 20 14 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000013E63567F30, 16 bytes long.
 Data: <&#248; Uc>           > F8 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000013E63568A70, 16 bytes long.
 Data: <&#208; Uc>           > D0 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000013E635687F0, 16 bytes long.
 Data: <&#168; Uc>           > A8 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000013E63567EE0, 16 bytes long.
 Data: <  Uc>           > 80 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013E635689D0, 16 bytes long.
 Data: <X Uc>           > 58 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013E63561EE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{295} normal block at 0x0000013E63568840, 16 bytes long.
 Data: <0 Uc>           > 30 13 55 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013E63551330, 320 bytes long.
 Data: <@ Vc>   &#224; Vc>   > 40 88 56 63 3E 01 00 00 E0 1E 56 63 3E 01 00 00 
{293} normal block at 0x0000013E63567E90, 16 bytes long.
 Data: <@ Vc>           > 40 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013E63568980, 16 bytes long.
 Data: <  Vc>           > 18 90 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013E635617C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{290} normal block at 0x0000013E63568BB0, 16 bytes long.
 Data: <&#240; Vc>           > F0 8F 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013E63562060, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{288} normal block at 0x0000013E63568930, 16 bytes long.
 Data: <8 Vc>           > 38 8F 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013E63568CF0, 16 bytes long.
 Data: <  Vc>           > 10 8F 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013E63568CA0, 16 bytes long.
 Data: <&#232;&#142;Vc>           > E8 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000013E63568B60, 16 bytes long.
 Data: <&#192;&#142;Vc>           > C0 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013E635682F0, 16 bytes long.
 Data: < &#142;Vc>           > 98 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013E635686B0, 16 bytes long.
 Data: <p&#142;Vc>           > 70 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013E635687A0, 16 bytes long.
 Data: <&#192;+Vc>           > C0 2B 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013E63562BC0, 40 bytes long.
 Data: <&#160;&#135;Vc>   &#192;  e>   > A0 87 56 63 3E 01 00 00 C0 17 0F 65 3E 01 00 00 
{279} normal block at 0x0000013E635681B0, 16 bytes long.
 Data: <P&#142;Vc>           > 50 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013E635685C0, 16 bytes long.
 Data: <(&#142;Vc>           > 28 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013E63561460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{276} normal block at 0x0000013E63568D90, 16 bytes long.
 Data: < &#142;Vc>           > 00 8E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013E63568E00, 992 bytes long.
 Data: <  Vc>   ` Vc>   > 90 8D 56 63 3E 01 00 00 60 14 56 63 3E 01 00 00 
{111} normal block at 0x0000013E635614C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{110} normal block at 0x0000013E6355A430, 16 bytes long.
 Data: <&#208;.Vc>           > D0 2E 56 63 3E 01 00 00 00 00 00 00 00 00 00 00 
{109} normal block at 0x0000013E63562ED0, 40 bytes long.
 Data: <0&#164;Uc>   &#192; Vc>   > 30 A4 55 63 3E 01 00 00 C0 14 56 63 3E 01 00 00 
{88} normal block at 0x0000013E6355AED0, 16 bytes long.
 Data: < &#234;&#165; &#246;           > 80 EA A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000013E6355AE30, 16 bytes long.
 Data: <@&#233;&#165; &#246;           > 40 E9 A5 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000013E6355AD40, 16 bytes long.
 Data: <&#248;W&#162; &#246;           > F8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000013E6355AB10, 16 bytes long.
 Data: <&#216;W&#162; &#246;           > D8 57 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000013E6355A9D0, 16 bytes long.
 Data: <P &#162; &#246;           > 50 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000013E6355AA70, 16 bytes long.
 Data: <0 &#162; &#246;           > 30 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000013E6355A570, 16 bytes long.
 Data: <&#224; &#162; &#246;           > E0 02 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000013E6355A3E0, 16 bytes long.
 Data: <  &#162; &#246;           > 10 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000013E6355AE80, 16 bytes long.
 Data: <p &#162; &#246;           > 70 04 A2 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000013E6355AC00, 16 bytes long.
 Data: < &#192;&#160; &#246;           > 18 C0 A0 14 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra